Inelastic scattering of oppositely charged polarons in conjugated polymers

Di, B.; Zhao, Hua; Wu, Chao

doi:10.1140/epjb/e2008-00216-8

Cited by 43 publications

(43 citation statements)

References 29 publications

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“…23,24 The parameters used here are taken to be those for cis-polyacetylene, i.e., t 0 = 2.1 eV, α = 3. In the results below, we will use the optimized staggered order parameters to analyze and display the lattice, …”

Section: Model and Methodsmentioning

confidence: 99%

Dynamics of exciton transfer in coupled polymer chains

Zhang

Liu

Sun

2013

The Journal of Chemical Physics

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The dynamics of singlet and triplet exciton transfer in coupled polymer chains are investigated within the Su-Schrieffer-Heeger+Pariser-Parr-Pople model including both electron-phonon (e-p) coupling and electron-electron (e-e) interactions, using a multi-configurational time-dependent Hartree-Fock dynamic method. In order to explain the processes involved, the effects of on-site and long-range e-e interactions on the locality of the singlet and triplet excitons are first investigated on an isolated chain. It is found that the locality of the singlet exciton decreases, while the locality of the triplet exciton increases with an increase in the on-site e-e interactions. On the other hand, an increase in the long-range e-e interaction results in a more localized singlet exciton and triplet exciton. In coupled polymer chains, we then quantitatively show the yields of singlet and triplet exciton transfer products under the same interchain coupling. It is found that the yield of singlet interchain excitons is much higher than that of triplet interchain excitons, that is to say, singlet exciton transfer is significantly easier than that for triplet excitons. This results from the fact that the singlet exciton is more delocalized than the triplet exciton. In addition, hopping of electrons with opposite spins between the coupled chains can facilitate the transfer of singlet excitons. The results are of great significance for understanding the photoelectric conversion process and developing high-power organic optoelectronic applications.

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Section: Model and Methodsmentioning

confidence: 99%

Dynamics of exciton transfer in coupled polymer chains

Zhang

Liu

Sun

2013

The Journal of Chemical Physics

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“…On the other hand, SE yield above 25% in conjugated polymers continues to be debated. [13][14][15][16] Recently, An et al 17 used the simple Su-SchriefferHeeger (SSH) Hamiltonian to simulate the polaron recombination process in conjugated polymers. Since the explicit electron-electron interactions are ignored in the SSH Hamiltonian, singlet and triplet excited states are not distinguishable.…”

Section: Introductionmentioning

confidence: 99%

Spin-dependent polaron recombination in conjugated polymers

Sun

Stafström²

2012

The Journal of Chemical Physics

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We simulate the interchain polaron recombination process in conjugated polymer systems using a nonadiabatic molecular dynamics method, which allows for the coupled evolution of the nuclear degrees of freedom and multiconfigurational electronic wavefunctions. Within the method, the appropriate spin symmetry of the electronic wavefunction is taken into account, thus allowing us to distinguish between singlet and triplet excited states. It is found that the incident polarons can form an exciton, form a bound interchain polaron pair, or pass each other, depending on the interchain interaction strength and the strength of an external electric field. Most importantly, we found that the formation of singlet excitons is considerably easier than triplet excitons. This shows that in real organic light emitting devices, the electroluminescence quantum efficiency can exceed the statistical limitation value of 25%, in agreement with experiments.

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“…Polaron formation and motion in a single chain is now a relatively well studied subject [3][4][5][6][7][8][9][10][11]. However, it is a somewhat restricted situation since individual chains are not always independent of each other.…”

Section: Introductionmentioning

confidence: 99%

Dynamics of interchain delocalized polarons in polymers

Liu

Gao

et al. 2010

Sci. China Phys. Mech. Astron.

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Polaron dynamics in a system of highly ordered conjugated polymer chains is investigated based on the tight binding model. With the interchain coupling enhancing, it takes longer time for the electron added to the system to induce a localized polaron state. Beyond a certain strength of the interchain coupling, the electron evolves into a two-dimensional delocalized polaron state. Dynamical simulations suggest that the well-ordered organic molecule systems with two-dimensional polarons exhibit higher mobilities than the systems with intrachain localized polarons, as also suggested by earlier experiments. polaron, interchain coupling, mobility

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Inelastic scattering of oppositely charged polarons in conjugated polymers

Cited by 43 publications

References 29 publications

Dynamics of exciton transfer in coupled polymer chains

Dynamics of exciton transfer in coupled polymer chains

Spin-dependent polaron recombination in conjugated polymers

Dynamics of interchain delocalized polarons in polymers

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